[5-(3-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone

C33H30N4O2 — CID 54587149

IUPAC[5-(3-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone
SMILESCOc1cccc(-c2cnc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C33H30N4O2/c1-23-10-12-25(13-11-23)31-30(27-8-5-9-29(21-27)39-2)22-34-32(35-31)33(38)37-18-16-36(17-19-37)28-15-14-24-6-3-4-7-26(24)20-28/h3-15,20-22H,16-19H2,1-2H3
InChIKeyUZNDCAIJGMPBMP-UHFFFAOYSA-N
MW514.63 g/mol
LogP6.24
Rot. Bonds5

About [5-(3-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone

[5-(3-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone (PubChem CID 54587149) has the molecular formula C33H30N4O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is [5-(3-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone
PubChem CID54587149
Molecular FormulaC33H30N4O2
Molecular Weight514.63 g/mol
Exact Mass514.24
IUPAC Name[5-(3-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone
SMILESCOc1cccc(-c2cnc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C33H30N4O2/c1-23-10-12-25(13-11-23)31-30(27-8-5-9-29(21-27)39-2)22-34-32(35-31)33(38)37-18-16-36(17-19-37)28-15-14-24-6-3-4-7-26(24)20-28/h3-15,20-22H,16-19H2,1-2H3
InChIKeyUZNDCAIJGMPBMP-UHFFFAOYSA-N
XLogP6.24
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(3-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-(3-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone (CID 54587149) is [5-(3-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(3-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(3-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone is COc1cccc(-c2cnc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1.
What is the InChIKey of [5-(3-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone?
The InChIKey is UZNDCAIJGMPBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O2/c1-23-10-12-25(13-11-23)31-30(27-8-5-9-29(21-27)39-2)22-34-32(35-31)33(38)37-18-16-36(17-19-37)28-15-14-24-6-3-4-7-26(24)20-28/h3-15,20-22H,16-19H2,1-2H3.
What are the key properties of [5-(3-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone?
[5-(3-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone has a molecular weight of 514.63 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 54587149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).